FMODB: The database of quantum mechanical data based on the FMO method
Last updated: 2025-10-17
All entries: 77277
Number of unique PDB entries: 32023
FMODB ID: Z7RJN
Calculation Name: 5J1H-B-Xray540
Preferred Name: Plectin
Target Type: SINGLE PROTEIN
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 5J1H
Chain ID: B
ChEMBL ID: CHEMBL1293240
UniProt ID: Q15149
Base Structure: X-ray
Registration Date: 2025-07-11
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptHSide |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Structure Preparation |
| Water | No |
| Procedure | Auto-FMO protocol ver. 2.20220422 |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 352 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1757833.906358 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1684692.392637 |
| FMO2-HF: Total energy | -73141.513721 |
| FMO2-MP2: Total energy | -73355.624674 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(B:750:ALA)
Summations of interaction energy for
fragment #1(B:750:ALA)
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| -6.552 | -2.927 | 0.091 | -1.691 | -2.025 | 0.006 |
Interaction energy analysis for fragmet #1(B:750:ALA)
| frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 4 | B | 751 | TYR | 0 | -0.025 | 0.113 | 3.968 | -0.066 | 0.513 | 0.005 | -0.236 | -0.348 | -0.001 |
| 5 | B | 752 | ALA | 0 | 0.094 | -0.104 | 3.189 | -1.848 | -0.106 | 0.021 | -0.902 | -0.860 | 0.004 |
| 6 | B | 752 | ALA | 0 | -0.061 | 0.107 | 4.081 | -0.219 | -0.065 | 0.002 | -0.070 | -0.086 | 0.000 |
| 7 | B | 753 | GLN | 0 | 0.092 | -0.109 | 3.457 | -3.276 | -2.549 | 0.024 | -0.333 | -0.419 | 0.003 |
| 8 | B | 753 | GLN | 0 | -0.122 | 0.093 | 3.329 | 0.775 | 1.077 | 0.042 | -0.126 | -0.218 | 0.000 |
| 9 | B | 754 | PHE | 0 | 0.095 | -0.066 | 4.667 | -0.858 | -0.753 | -0.002 | -0.023 | -0.081 | 0.000 |
| 10 | B | 754 | PHE | 0 | -0.132 | 0.072 | 5.753 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | B | 755 | PHE | 0 | 0.118 | -0.088 | 6.509 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | B | 755 | PHE | 0 | -0.099 | 0.081 | 7.581 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | B | 756 | SER | 0 | 0.063 | -0.090 | 8.244 | -0.394 | -0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | B | 756 | SER | 0 | -0.030 | 0.087 | 8.747 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | B | 757 | ASP | 0 | 0.062 | -0.094 | 9.161 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | B | 757 | ASP | -1 | -0.821 | -0.754 | 9.001 | 1.503 | 1.503 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | B | 758 | VAL | 0 | 0.099 | -0.082 | 10.845 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | B | 758 | VAL | 0 | -0.111 | 0.096 | 10.870 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | B | 759 | ARG | 0 | 0.119 | -0.086 | 12.594 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | B | 759 | ARG | 1 | 0.849 | 1.074 | 13.486 | -0.466 | -0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | B | 760 | GLU | 0 | 0.019 | -0.162 | 13.866 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | B | 760 | GLU | -1 | -0.968 | -0.826 | 13.554 | 0.794 | 0.794 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | B | 761 | ALA | 0 | 0.084 | -0.100 | 15.100 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | B | 761 | ALA | 0 | -0.058 | 0.113 | 15.489 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | B | 762 | GLU | 0 | 0.079 | -0.117 | 16.909 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | B | 762 | GLU | -1 | -0.956 | -0.807 | 17.725 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | B | 763 | GLY | 0 | -0.033 | -0.122 | 18.571 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | B | 764 | GLN | 0 | 0.076 | -0.012 | 19.709 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | B | 764 | GLN | 0 | -0.026 | 0.155 | 17.395 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | B | 765 | LEU | 0 | 0.070 | -0.096 | 21.276 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | B | 765 | LEU | 0 | -0.059 | 0.119 | 20.608 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | B | 766 | GLN | 0 | 0.148 | -0.078 | 22.959 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | B | 766 | GLN | 0 | -0.145 | 0.060 | 23.541 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | B | 767 | LYS | 0 | 0.062 | -0.140 | 24.208 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | B | 767 | LYS | 1 | 0.770 | 1.024 | 24.366 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | B | 768 | LEU | 0 | 0.072 | -0.130 | 25.476 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | B | 768 | LEU | 0 | -0.027 | 0.147 | 25.697 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | B | 769 | GLN | 0 | 0.121 | -0.091 | 27.170 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | B | 769 | GLN | 0 | -0.085 | 0.095 | 27.663 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | B | 770 | GLU | 0 | -0.011 | -0.142 | 28.988 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | B | 770 | GLU | -1 | -0.878 | -0.777 | 28.090 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | B | 771 | ALA | 0 | 0.043 | -0.106 | 30.163 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | B | 771 | ALA | 0 | -0.054 | 0.130 | 30.245 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | B | 772 | LEU | 0 | 0.043 | -0.110 | 31.527 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | B | 772 | LEU | 0 | -0.041 | 0.115 | 30.558 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | B | 773 | ARG | 0 | 0.121 | -0.077 | 33.450 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | B | 773 | ARG | 1 | 0.819 | 1.024 | 30.136 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | B | 774 | ARG | 0 | 0.089 | -0.018 | 34.775 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | B | 774 | ARG | 1 | 0.812 | 1.028 | 31.050 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | B | 775 | LYS | 0 | 0.031 | -0.132 | 35.992 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | B | 775 | LYS | 1 | 0.758 | 0.986 | 33.630 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | B | 776 | TYR | 0 | 0.032 | -0.078 | 37.265 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | B | 776 | TYR | 0 | -0.097 | 0.068 | 34.509 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | B | 777 | SER | 0 | 0.037 | -0.093 | 39.003 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | B | 777 | SER | 0 | -0.078 | 0.041 | 38.299 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | B | 778 | CYS | 0 | 0.061 | -0.097 | 40.720 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | B | 778 | CYS | 0 | -0.077 | 0.086 | 42.616 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | B | 779 | ASP | 0 | 0.096 | -0.070 | 44.344 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | B | 779 | ASP | -1 | -0.880 | -0.789 | 47.165 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | B | 780 | ARG | 0 | 0.093 | -0.095 | 47.703 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | B | 780 | ARG | 1 | 0.726 | 1.003 | 50.982 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | B | 781 | SER | 0 | 0.000 | -0.117 | 50.496 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | B | 781 | SER | 0 | -0.072 | 0.032 | 49.869 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | B | 782 | ALA | 0 | 0.067 | -0.086 | 48.242 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | B | 782 | ALA | 0 | -0.074 | 0.105 | 47.619 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | B | 783 | THR | 0 | 0.025 | -0.071 | 49.596 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | B | 783 | THR | 0 | -0.031 | 0.039 | 50.924 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | B | 784 | VAL | 0 | 0.123 | -0.065 | 49.804 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | B | 784 | VAL | 0 | -0.075 | 0.110 | 52.231 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | B | 785 | THR | 0 | 0.109 | -0.034 | 49.692 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | B | 785 | THR | 0 | -0.028 | 0.043 | 50.600 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | B | 786 | ARG | 0 | 0.130 | -0.031 | 46.991 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | B | 786 | ARG | 1 | 0.861 | 1.055 | 42.232 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | B | 787 | LEU | 0 | 0.089 | -0.085 | 45.311 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | B | 787 | LEU | 0 | -0.095 | 0.090 | 45.360 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | B | 788 | GLU | 0 | 0.090 | -0.139 | 44.798 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | B | 788 | GLU | -1 | -0.978 | -0.830 | 47.635 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | B | 789 | ASP | 0 | 0.070 | -0.118 | 44.299 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | B | 789 | ASP | -1 | -1.021 | -0.860 | 43.869 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | B | 790 | LEU | 0 | 0.040 | -0.110 | 41.013 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | B | 790 | LEU | 0 | -0.083 | 0.083 | 40.249 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | B | 791 | LEU | 0 | 0.072 | -0.100 | 39.988 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | B | 791 | LEU | 0 | -0.089 | 0.101 | 41.630 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | B | 792 | GLN | 0 | 0.058 | -0.115 | 40.154 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | B | 792 | GLN | 0 | -0.073 | 0.105 | 41.217 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | B | 793 | ASP | 0 | 0.109 | -0.115 | 37.691 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | B | 793 | ASP | -1 | -1.018 | -0.851 | 37.587 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | B | 794 | ALA | 0 | 0.087 | -0.081 | 35.909 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | B | 794 | ALA | 0 | -0.101 | 0.092 | 37.050 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | B | 795 | GLN | 0 | -0.004 | -0.131 | 34.816 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | B | 795 | GLN | 0 | -0.086 | 0.074 | 36.355 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | B | 796 | ASP | 0 | 0.107 | -0.084 | 33.143 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | B | 796 | ASP | -1 | -0.923 | -0.820 | 31.754 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | B | 797 | GLU | 0 | 0.066 | -0.113 | 30.413 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | B | 797 | GLU | -1 | -0.896 | -0.769 | 30.330 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | B | 798 | LYS | 0 | 0.082 | -0.115 | 29.541 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | B | 798 | LYS | 1 | 0.759 | 1.020 | 31.123 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | B | 799 | GLU | 0 | 0.091 | -0.111 | 29.844 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | B | 799 | GLU | -1 | -0.921 | -0.781 | 29.791 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | B | 800 | GLN | 0 | 0.092 | -0.114 | 26.434 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | B | 800 | GLN | 0 | -0.126 | 0.085 | 26.016 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | B | 801 | LEU | 0 | 0.037 | -0.112 | 25.046 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | B | 801 | LEU | 0 | -0.114 | 0.080 | 25.875 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | B | 802 | ASN | 0 | 0.054 | -0.104 | 25.523 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | B | 802 | ASN | 0 | -0.124 | 0.056 | 28.068 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | B | 803 | GLU | 0 | 0.069 | -0.151 | 24.129 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | B | 803 | GLU | -1 | -0.946 | -0.807 | 23.301 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | B | 804 | TYR | 0 | 0.044 | -0.111 | 21.023 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | B | 804 | TYR | 0 | -0.122 | 0.079 | 18.400 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | B | 805 | LYS | 0 | 0.084 | -0.117 | 20.646 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | B | 805 | LYS | 1 | 0.751 | 1.040 | 23.156 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | B | 806 | GLY | 0 | -0.015 | -0.118 | 21.002 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | B | 807 | HIS | 0 | 0.117 | 0.019 | 17.502 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | B | 807 | HIS | 0 | -0.042 | 0.130 | 14.676 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | B | 808 | LEU | 0 | 0.031 | -0.143 | 16.084 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | B | 808 | LEU | 0 | -0.046 | 0.149 | 16.874 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | B | 809 | SER | 0 | -0.007 | -0.115 | 17.002 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | B | 809 | SER | 0 | -0.062 | 0.068 | 18.839 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | B | 810 | GLY | 0 | -0.011 | -0.108 | 14.691 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | B | 811 | LEU | 0 | 0.012 | -0.050 | 12.008 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | B | 811 | LEU | 0 | 0.006 | 0.148 | 11.220 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | B | 812 | ALA | 0 | 0.151 | -0.100 | 12.598 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | B | 812 | ALA | 0 | -0.048 | 0.135 | 16.699 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | B | 813 | LYS | 0 | 0.052 | -0.103 | 14.039 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | B | 813 | LYS | 1 | 0.842 | 1.064 | 13.389 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | B | 814 | ARG | 0 | 0.004 | -0.135 | 9.491 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | B | 814 | ARG | 1 | 0.760 | 0.971 | 6.290 | -0.706 | -0.706 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | B | 815 | ALA | 0 | 0.092 | -0.070 | 9.410 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | B | 815 | ALA | 0 | -0.078 | 0.101 | 13.075 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | B | 816 | LYS | 0 | 0.058 | -0.119 | 11.390 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | B | 816 | LYS | 1 | 0.848 | 1.058 | 14.689 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | B | 817 | ALA | 0 | 0.044 | -0.101 | 11.784 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | B | 817 | ALA | 0 | -0.063 | 0.118 | 11.365 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | B | 818 | VAL | 0 | -0.003 | -0.136 | 7.199 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | B | 818 | VAL | 0 | -0.062 | 0.109 | 5.058 | -0.124 | -0.108 | -0.001 | -0.001 | -0.013 | 0.000 |
| 136 | B | 819 | GLY | 0 | 0.081 | -0.054 | 7.693 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | B | 820 | SER | 0 | -0.051 | -0.003 | 6.912 | -0.645 | -0.645 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | B | 820 | SER | 0 | -0.012 | 0.061 | 7.921 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | B | 821 | GLY | 0 | -0.008 | -0.106 | 8.919 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | B | 822 | SER | 0 | 0.061 | 0.044 | 11.307 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | B | 822 | SER | 0 | -0.031 | 0.070 | 14.078 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | B | 823 | GLY | 0 | 0.015 | -0.085 | 12.708 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | B | 889 | ASN | 0 | 0.066 | -0.009 | 11.876 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | B | 889 | ASN | 0 | -0.061 | 0.104 | 11.231 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | B | 890 | GLN | 0 | 0.113 | -0.111 | 12.797 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | B | 890 | GLN | 0 | -0.087 | 0.104 | 17.527 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | B | 891 | GLU | 0 | 0.105 | -0.093 | 15.084 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | B | 891 | GLU | -1 | -0.982 | -0.844 | 13.922 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | B | 892 | ALA | 0 | 0.055 | -0.105 | 11.333 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | B | 892 | ALA | 0 | -0.069 | 0.114 | 10.681 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | B | 893 | GLN | 0 | 0.074 | -0.094 | 12.469 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | B | 893 | GLN | 0 | -0.142 | 0.040 | 14.824 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | B | 894 | GLU | 0 | 0.045 | -0.127 | 15.161 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | B | 894 | GLU | -1 | -0.861 | -0.783 | 17.865 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | B | 895 | ALA | 0 | 0.071 | -0.093 | 14.934 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | B | 895 | ALA | 0 | -0.067 | 0.109 | 14.066 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | B | 896 | VAL | 0 | 0.091 | -0.112 | 15.245 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | B | 896 | VAL | 0 | -0.078 | 0.122 | 13.178 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | B | 897 | THR | 0 | 0.003 | -0.110 | 16.147 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | B | 897 | THR | 0 | -0.066 | 0.058 | 18.660 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | B | 898 | ARG | 0 | 0.113 | -0.094 | 19.259 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | B | 898 | ARG | 1 | 0.766 | 1.012 | 16.762 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | B | 899 | LEU | 0 | 0.014 | -0.138 | 18.729 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | B | 899 | LEU | 0 | -0.062 | 0.130 | 16.006 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | B | 900 | GLU | 0 | 0.097 | -0.069 | 20.044 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | B | 900 | GLU | -1 | -0.876 | -0.790 | 20.298 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | B | 901 | ALA | 0 | 0.095 | -0.096 | 21.956 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | B | 901 | ALA | 0 | -0.076 | 0.103 | 24.131 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | B | 902 | GLN | 0 | 0.064 | -0.111 | 23.250 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | B | 902 | GLN | 0 | -0.096 | 0.085 | 21.459 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | B | 903 | HIS | 0 | 0.043 | -0.116 | 23.429 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | B | 903 | HIS | 0 | -0.092 | 0.080 | 22.487 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | B | 904 | GLN | 0 | 0.099 | -0.091 | 24.462 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | B | 904 | GLN | 0 | -0.047 | 0.127 | 26.539 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | B | 905 | ALA | 0 | 0.106 | -0.125 | 27.361 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | B | 905 | ALA | 0 | -0.053 | 0.128 | 27.989 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | B | 906 | LEU | 0 | -0.026 | -0.160 | 27.931 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | B | 906 | LEU | 0 | -0.039 | 0.124 | 25.641 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | B | 907 | VAL | 0 | 0.083 | -0.070 | 29.106 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | B | 907 | VAL | 0 | -0.065 | 0.111 | 28.331 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | B | 908 | THR | 0 | 0.013 | -0.097 | 30.926 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | B | 908 | THR | 0 | -0.060 | 0.063 | 31.485 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | B | 909 | LEU | 0 | 0.125 | -0.074 | 32.467 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | B | 909 | LEU | 0 | -0.108 | 0.098 | 32.192 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | B | 910 | TRP | 0 | 0.088 | -0.099 | 32.992 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | B | 910 | TRP | 0 | -0.128 | 0.082 | 32.396 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | B | 911 | HIS | 0 | 0.086 | -0.087 | 34.360 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | B | 911 | HIS | 0 | -0.045 | 0.096 | 34.454 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | B | 912 | GLN | 0 | 0.109 | -0.076 | 36.743 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | B | 912 | GLN | 0 | -0.119 | 0.083 | 37.390 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | B | 913 | LEU | 0 | 0.062 | -0.109 | 37.421 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | B | 913 | LEU | 0 | -0.079 | 0.096 | 35.352 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | B | 914 | HIS | 0 | 0.081 | -0.083 | 38.434 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | B | 914 | HIS | 0 | -0.094 | 0.084 | 38.118 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | B | 915 | VAL | 0 | 0.042 | -0.132 | 39.926 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | B | 915 | VAL | 0 | -0.045 | 0.133 | 41.546 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | B | 916 | ASP | 0 | 0.136 | -0.107 | 42.158 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | B | 916 | ASP | -1 | -0.924 | -0.800 | 42.209 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | B | 917 | MET | 0 | 0.095 | -0.119 | 42.993 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | B | 917 | MET | 0 | -0.098 | 0.117 | 39.757 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | B | 918 | LYS | 0 | 0.068 | -0.097 | 44.389 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | B | 918 | LYS | 1 | 0.855 | 1.063 | 42.322 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | B | 919 | SER | 0 | -0.016 | -0.089 | 46.251 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | B | 919 | SER | 0 | 0.001 | 0.092 | 46.884 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | B | 920 | LEU | 0 | 0.045 | -0.123 | 47.636 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | B | 920 | LEU | 0 | -0.071 | 0.108 | 46.049 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | B | 921 | LEU | 0 | 0.091 | -0.111 | 48.415 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | B | 921 | LEU | 0 | -0.080 | 0.121 | 47.799 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | B | 922 | ALA | 0 | 0.089 | -0.111 | 49.961 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | B | 922 | ALA | 0 | -0.073 | 0.125 | 51.088 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | B | 923 | TRP | 0 | 0.107 | -0.089 | 52.047 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | B | 923 | TRP | 0 | -0.152 | 0.045 | 52.745 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | B | 924 | GLN | 0 | 0.010 | -0.142 | 53.109 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | B | 924 | GLN | 0 | -0.065 | 0.094 | 52.253 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | B | 925 | SER | 0 | -0.019 | -0.113 | 54.233 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | B | 925 | SER | 0 | -0.053 | 0.071 | 53.268 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | B | 926 | LEU | 0 | 0.151 | -0.084 | 55.892 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | B | 926 | LEU | 0 | -0.097 | 0.111 | 57.118 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | B | 927 | ARG | 0 | 0.061 | -0.128 | 57.765 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | B | 927 | ARG | 1 | 0.818 | 1.063 | 57.754 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | B | 928 | ARG | 0 | 0.135 | -0.092 | 58.825 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | B | 928 | ARG | 1 | 0.691 | 0.982 | 57.226 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | B | 929 | ASP | 0 | 0.055 | -0.098 | 60.314 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | B | 929 | ASP | -1 | -0.833 | -0.753 | 59.419 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | B | 930 | VAL | 0 | 0.082 | -0.129 | 62.149 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | B | 930 | VAL | 0 | -0.071 | 0.115 | 62.366 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | B | 931 | GLN | 0 | 0.131 | -0.106 | 63.468 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | B | 931 | GLN | 0 | -0.091 | 0.105 | 62.909 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | B | 932 | LEU | 0 | 0.067 | -0.117 | 64.646 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | B | 932 | LEU | 0 | -0.092 | 0.115 | 64.185 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | B | 933 | ILE | 0 | 0.065 | -0.109 | 66.270 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | B | 933 | ILE | 0 | -0.067 | 0.100 | 66.031 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | B | 934 | ARG | 0 | 0.098 | -0.112 | 68.189 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | B | 934 | ARG | 1 | 0.808 | 1.047 | 66.963 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | B | 935 | SER | 0 | -0.017 | -0.120 | 69.499 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | B | 935 | SER | 0 | -0.077 | 0.075 | 68.570 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | B | 936 | TRP | 0 | 0.003 | -0.111 | 71.153 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | B | 936 | TRP | 0 | -0.056 | 0.109 | 68.706 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | B | 937 | SER | 0 | 0.080 | -0.047 | 73.212 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | B | 937 | SER | 0 | -0.013 | 0.070 | 77.182 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | B | 938 | LEU | 0 | 0.168 | -0.088 | 76.921 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | B | 938 | LEU | 0 | -0.086 | 0.112 | 79.734 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | B | 939 | ALA | 0 | 0.057 | -0.115 | 79.492 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | B | 939 | ALA | 0 | -0.070 | 0.105 | 80.339 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | B | 940 | THR | 0 | 0.022 | -0.095 | 75.769 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | B | 940 | THR | 0 | 0.009 | 0.080 | 73.998 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | B | 941 | PHE | 0 | 0.118 | -0.068 | 74.833 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | B | 941 | PHE | 0 | -0.108 | 0.114 | 72.737 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | B | 942 | ARG | 0 | 0.044 | -0.100 | 75.892 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | B | 942 | ARG | 1 | 0.753 | 1.018 | 79.304 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | B | 943 | THR | 0 | 0.001 | -0.094 | 77.772 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | B | 943 | THR | 0 | -0.053 | 0.055 | 76.412 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | B | 944 | LEU | 0 | 0.066 | -0.095 | 73.404 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | B | 944 | LEU | 0 | -0.101 | 0.111 | 70.127 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | B | 945 | LYS | 0 | 0.120 | -0.064 | 73.340 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | B | 945 | LYS | 1 | 0.743 | 0.992 | 69.573 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | B | 946 | PRO | 0 | 0.022 | -0.118 | 72.323 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | B | 947 | GLU | 0 | 0.016 | -0.024 | 69.681 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | B | 947 | GLU | -1 | -0.847 | -0.790 | 69.043 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | B | 948 | GLU | 0 | 0.083 | -0.120 | 67.354 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | B | 948 | GLU | -1 | -0.863 | -0.774 | 66.920 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | B | 949 | GLN | 0 | 0.107 | -0.094 | 67.685 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | B | 949 | GLN | 0 | -0.064 | 0.116 | 71.400 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | B | 950 | ARG | 0 | 0.028 | -0.093 | 68.027 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | B | 950 | ARG | 1 | 0.767 | 0.994 | 67.429 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | B | 951 | GLN | 0 | 0.127 | -0.071 | 64.016 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | B | 951 | GLN | 0 | -0.062 | 0.109 | 60.887 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | B | 952 | ALA | 0 | 0.127 | -0.069 | 63.191 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | B | 952 | ALA | 0 | -0.058 | 0.100 | 66.218 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | B | 953 | LEU | 0 | 0.125 | -0.102 | 63.996 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | B | 953 | LEU | 0 | -0.086 | 0.121 | 65.812 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | B | 954 | HIS | 0 | 0.095 | -0.078 | 62.391 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | B | 954 | HIS | 0 | -0.122 | 0.072 | 58.167 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | B | 955 | SER | 0 | -0.027 | -0.088 | 59.180 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | B | 955 | SER | 0 | -0.023 | 0.066 | 59.769 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | B | 956 | LEU | 0 | 0.144 | -0.071 | 59.014 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | B | 956 | LEU | 0 | -0.107 | 0.091 | 61.813 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | B | 957 | GLU | 0 | 0.106 | -0.130 | 59.831 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | B | 957 | GLU | -1 | -0.917 | -0.781 | 60.206 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | B | 958 | LEU | 0 | 0.041 | -0.124 | 57.156 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | B | 958 | LEU | 0 | -0.102 | 0.107 | 54.342 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | B | 959 | HIS | 0 | 0.051 | -0.120 | 54.932 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | B | 959 | HIS | 0 | -0.119 | 0.072 | 54.001 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | B | 960 | TYR | 0 | 0.099 | -0.078 | 55.397 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | B | 960 | TYR | 0 | -0.058 | 0.093 | 59.165 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | B | 961 | GLN | 0 | 0.036 | -0.127 | 56.069 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | B | 961 | GLN | 0 | -0.130 | 0.065 | 55.871 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | B | 962 | ALA | 0 | 0.063 | -0.110 | 52.102 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | B | 962 | ALA | 0 | -0.092 | 0.094 | 51.419 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | B | 963 | PHE | 0 | 0.113 | -0.077 | 51.160 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | B | 963 | PHE | 0 | -0.078 | 0.093 | 52.332 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | B | 964 | LEU | 0 | 0.013 | -0.137 | 52.046 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | B | 964 | LEU | 0 | -0.040 | 0.136 | 55.120 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | B | 965 | ARG | 0 | 0.071 | -0.097 | 51.059 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | B | 965 | ARG | 1 | 0.694 | 0.967 | 48.445 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | B | 966 | ASP | 0 | -0.008 | -0.107 | 47.525 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | B | 966 | ASP | -1 | -0.846 | -0.760 | 46.893 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | B | 967 | SER | 0 | 0.150 | -0.054 | 47.449 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | B | 967 | SER | 0 | -0.072 | 0.048 | 51.149 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | B | 968 | GLN | 0 | -0.063 | -0.112 | 48.922 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | B | 968 | GLN | 0 | -0.106 | 0.054 | 48.080 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | B | 969 | ASP | 0 | 0.116 | -0.093 | 44.139 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | B | 969 | ASP | -1 | -0.935 | -0.845 | 43.149 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | B | 970 | ALA | 0 | 0.060 | -0.094 | 43.970 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | B | 970 | ALA | 0 | -0.069 | 0.123 | 46.152 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | B | 971 | GLY | 0 | -0.019 | -0.084 | 44.838 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | B | 972 | GLY | 0 | -0.012 | -0.034 | 45.938 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | B | 973 | PHE | 0 | -0.011 | -0.007 | 48.040 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | B | 973 | PHE | 0 | 0.005 | 0.127 | 49.426 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | B | 974 | GLY | 0 | 0.062 | -0.072 | 51.069 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | B | 975 | PRO | 0 | 0.013 | -0.022 | 53.082 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | B | 976 | GLU | 0 | 0.133 | 0.015 | 55.242 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | B | 976 | GLU | -1 | -0.889 | -0.772 | 58.070 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | B | 977 | ASP | 0 | 0.051 | -0.114 | 55.950 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | B | 977 | ASP | -1 | -0.884 | -0.808 | 55.062 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | B | 978 | ARG | 0 | 0.136 | -0.079 | 55.729 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | B | 978 | ARG | 1 | 0.769 | 1.034 | 50.978 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | B | 979 | LEU | 0 | 0.171 | -0.090 | 56.718 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | B | 979 | LEU | 0 | -0.104 | 0.099 | 59.960 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | B | 980 | MET | 0 | 0.009 | -0.138 | 59.838 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | B | 980 | MET | 0 | -0.110 | 0.109 | 58.940 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | B | 981 | ALA | 0 | 0.069 | -0.106 | 58.778 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | B | 981 | ALA | 0 | -0.049 | 0.120 | 58.024 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | B | 982 | GLU | 0 | 0.123 | -0.126 | 60.170 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | B | 982 | GLU | -1 | -0.981 | -0.815 | 61.591 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | B | 983 | ARG | 0 | 0.045 | -0.104 | 62.663 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | B | 983 | ARG | 1 | 0.701 | 0.975 | 62.154 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | B | 984 | GLU | 0 | 0.057 | -0.109 | 63.818 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | B | 984 | GLU | -1 | -0.880 | -0.795 | 62.937 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | B | 985 | TYR | 0 | 0.069 | -0.117 | 63.258 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | B | 985 | TYR | 0 | -0.061 | 0.125 | 62.308 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | B | 986 | GLY | 0 | 0.012 | -0.089 | 64.388 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | B | 987 | SER | 0 | 0.026 | -0.019 | 67.543 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | B | 987 | SER | 0 | -0.079 | 0.066 | 68.435 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | B | 988 | CYS | 0 | 0.043 | -0.114 | 67.441 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | B | 988 | CYS | 0 | -0.140 | 0.122 | 66.540 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | B | 989 | SER | 0 | 0.053 | -0.104 | 68.228 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | B | 989 | SER | 0 | -0.036 | 0.087 | 66.784 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | B | 990 | HIS | 0 | 0.080 | -0.093 | 69.306 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | B | 990 | HIS | 0 | -0.098 | 0.093 | 72.576 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | B | 991 | HIS | 0 | 0.037 | -0.108 | 71.947 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | B | 991 | HIS | 0 | -0.111 | 0.083 | 71.756 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | B | 992 | TYR | 0 | 0.108 | -0.091 | 71.451 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | B | 992 | TYR | 0 | -0.091 | 0.082 | 70.720 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | B | 993 | GLN | 0 | 0.072 | -0.105 | 72.805 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | B | 993 | GLN | 0 | -0.124 | 0.089 | 73.828 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | B | 994 | GLN | 0 | 0.059 | -0.110 | 75.027 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | B | 994 | GLN | 0 | -0.081 | 0.095 | 76.680 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | B | 995 | LEU | 0 | 0.020 | -0.101 | 75.870 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | B | 995 | LEU | 0 | -0.093 | 0.110 | 73.590 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | B | 996 | LEU | 0 | -0.074 | -0.137 | 76.186 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | B | 996 | LEU | 0 | 0.063 | 0.039 | 74.534 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |